1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

C17H28IN3O — CID 111870307

IUPAC1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCC1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)13-21-4-2;/h7-10,14H,3-6,11-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyDCUFTRLAZJYHHJ-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.31
Rot. Bonds8

About 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111870307) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111870307
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCC1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)13-21-4-2;/h7-10,14H,3-6,11-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyDCUFTRLAZJYHHJ-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111391016
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111391017
1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111867923
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867535
1-tert-butyl-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964528
1-cyclopentyl-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 110989957
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870718
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344057
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111870719

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111870307) is 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC)cc1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is DCUFTRLAZJYHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)13-21-4-2;/h7-10,14H,3-6,11-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111870307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).